N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

C16H17Cl2FN2O2S — CID 123867789

IUPACN-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cs1
InChIInChI=1S/C16H17Cl2FN2O2S/c17-15(18)16(23)21-13(6-19)14(22)10-3-1-9(2-4-10)11-5-12(7-20)24-8-11/h1-5,8,13-15,22H,6-7,20H2,(H,21,23)
InChIKeyYBIHTAMCOPYHKA-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.17
Rot. Bonds7

About N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide

N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (PubChem CID 123867789) has the molecular formula C16H17Cl2FN2O2S and a molecular weight of 391.30 g/mol. Its IUPAC name is N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
PubChem CID123867789
Molecular FormulaC16H17Cl2FN2O2S
Molecular Weight391.30 g/mol
Exact Mass390.04
IUPAC NameN-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
SMILESNCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cs1
InChIInChI=1S/C16H17Cl2FN2O2S/c17-15(18)16(23)21-13(6-19)14(22)10-3-1-9(2-4-10)11-5-12(7-20)24-8-11/h1-5,8,13-15,22H,6-7,20H2,(H,21,23)
InChIKeyYBIHTAMCOPYHKA-UHFFFAOYSA-N
XLogP3.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]thiophen-2-yl]methyl]carbamate
CID 123895337
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,3,4-thiadiazol-2-yl)phenyl]propan-2-yl]acetamide
CID 10172443
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]phenyl]propan-2-yl]acetamide
CID 58631139
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 58631088
N-[1-[4-[6-[(carbamoylamino)methyl]-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 123677218
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-(1,2-oxazol-5-yl)phenyl]propan-2-yl]acetamide
CID 23570499
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[3-(methylsulfonylmethyl)-1,2-oxazol-5-yl]phenyl]propan-2-yl]acetamide
CID 90075014
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 77465563

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The IUPAC name of N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide (CID 123867789) is N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The canonical SMILES for N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is NCc1cc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cs1.
What is the InChIKey of N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
The InChIKey is YBIHTAMCOPYHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FN2O2S/c17-15(18)16(23)21-13(6-19)14(22)10-3-1-9(2-4-10)11-5-12(7-20)24-8-11/h1-5,8,13-15,22H,6-7,20H2,(H,21,23).
What are the key properties of N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide?
N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide has a molecular weight of 391.30 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[5-(aminomethyl)thiophen-3-yl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide is sourced from PubChem (CID 123867789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).