[(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid

C10H10BrF2NO3 — CID 67778385

IUPAC[(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid
SMILESC[C@@H](COc1cc(F)c(Br)c(F)c1)NC(=O)O
InChIInChI=1S/C10H10BrF2NO3/c1-5(14-10(15)16)4-17-6-2-7(12)9(11)8(13)3-6/h2-3,5,14H,4H2,1H3,(H,15,16)/t5-/m0/s1
InChIKeyRWDAZBUFPFHEND-YFKPBYRVSA-N
MW310.09 g/mol
LogP2.76
Rot. Bonds4

About [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid

[(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid (PubChem CID 67778385) has the molecular formula C10H10BrF2NO3 and a molecular weight of 310.09 g/mol. Its IUPAC name is [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid
PubChem CID67778385
Molecular FormulaC10H10BrF2NO3
Molecular Weight310.09 g/mol
Exact Mass308.98
IUPAC Name[(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid
SMILESC[C@@H](COc1cc(F)c(Br)c(F)c1)NC(=O)O
InChIInChI=1S/C10H10BrF2NO3/c1-5(14-10(15)16)4-17-6-2-7(12)9(11)8(13)3-6/h2-3,5,14H,4H2,1H3,(H,15,16)/t5-/m0/s1
InChIKeyRWDAZBUFPFHEND-YFKPBYRVSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid 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

1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]propan-2-ylcarbamic acid
CID 166759574
[(2S)-1-(4-hydroxyphenoxy)propan-2-yl]carbamic acid
CID 90097336
[(2R)-1-[2-(chloromethyl)-4,6-difluorophenoxy]propan-2-yl]carbamic acid
CID 146662746
2-fluoro-N-(1-phenoxypropan-2-yl)benzamide
CID 117061953
1-[4-(4-phenylmethoxyphenoxy)phenoxy]propan-2-ylcarbamic acid
CID 67071566
[(2S)-1-[4-[6-(cyclopropylmethoxy)-3-fluoropyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenoxy]propan-2-yl]carbamic acid
CID 67778494
2,2,2-trifluoro-N-[(2R)-1-phenoxypropan-2-yl]acetamide
CID 86592663
4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
CID 90734315
ethyl 3-fluoro-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 67778422
[(2S)-1-(trifluoromethoxy)propan-2-yl]carbamic acid
CID 146452761
2,2-dimethyl-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 94625062
3-fluoro-4-methoxy-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100611701

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid (CID 67778385) is [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid is C[C@@H](COc1cc(F)c(Br)c(F)c1)NC(=O)O.
What is the InChIKey of [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid?
The InChIKey is RWDAZBUFPFHEND-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10BrF2NO3/c1-5(14-10(15)16)4-17-6-2-7(12)9(11)8(13)3-6/h2-3,5,14H,4H2,1H3,(H,15,16)/t5-/m0/s1.
What are the key properties of [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid?
[(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid has a molecular weight of 310.09 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromo-3,5-difluorophenoxy)propan-2-yl]carbamic acid is sourced from PubChem (CID 67778385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).