N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline

C13H15F3IN — CID 114259853

IUPACN-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
SMILESFc1cccc(NCC2CCCC(F)(F)C2)c1I
InChIInChI=1S/C13H15F3IN/c14-10-4-1-5-11(12(10)17)18-8-9-3-2-6-13(15,16)7-9/h1,4-5,9,18H,2-3,6-8H2
InChIKeyOFOWQLXCUFAYPY-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.67
Rot. Bonds3

About N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline

N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline (PubChem CID 114259853) has the molecular formula C13H15F3IN and a molecular weight of 369.17 g/mol. Its IUPAC name is N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
PubChem CID114259853
Molecular FormulaC13H15F3IN
Molecular Weight369.17 g/mol
Exact Mass369.02
IUPAC NameN-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
SMILESFc1cccc(NCC2CCCC(F)(F)C2)c1I
InChIInChI=1S/C13H15F3IN/c14-10-4-1-5-11(12(10)17)18-8-9-3-2-6-13(15,16)7-9/h1,4-5,9,18H,2-3,6-8H2
InChIKeyOFOWQLXCUFAYPY-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline
CID 114252028
3-fluoro-2-iodo-N-[(4-methylcyclohexyl)methyl]aniline
CID 114258327
N-(cyclopropylmethyl)-2,3-difluoroaniline
CID 61076617
N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
CID 114223721
1-(2-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225591
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
CID 114223927
2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline
CID 114223731
1-N-(cyclopropylmethyl)-3-fluorobenzene-1,2-diamine
CID 60783209
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
2-(3,3-difluorocyclohexyl)-1-(3-fluoro-2-pyridinyl)ethanone
CID 114224626
N-(cyclopropylmethyl)-2-fluoro-3-methylaniline
CID 130165755
2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
CID 61037918

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline?
The IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline (CID 114259853) is N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline?
The canonical SMILES for N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline is Fc1cccc(NCC2CCCC(F)(F)C2)c1I.
What is the InChIKey of N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline?
The InChIKey is OFOWQLXCUFAYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3IN/c14-10-4-1-5-11(12(10)17)18-8-9-3-2-6-13(15,16)7-9/h1,4-5,9,18H,2-3,6-8H2.
What are the key properties of N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline?
N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline has a molecular weight of 369.17 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline is sourced from PubChem (CID 114259853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).