[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid

C19H19BrFNO3 — CID 66857141

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid
SMILESCC[C@@H](c1ccc(Br)cc1)N(CCC(=O)c1ccccc1F)C(=O)O
InChIInChI=1S/C19H19BrFNO3/c1-2-17(13-7-9-14(20)10-8-13)22(19(24)25)12-11-18(23)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyLFBASJNCSCHDBQ-KRWDZBQOSA-N
MW408.27 g/mol
LogP5.29
Rot. Bonds7

About [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid

[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid (PubChem CID 66857141) has the molecular formula C19H19BrFNO3 and a molecular weight of 408.27 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid
PubChem CID66857141
Molecular FormulaC19H19BrFNO3
Molecular Weight408.27 g/mol
Exact Mass407.05
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid
SMILESCC[C@@H](c1ccc(Br)cc1)N(CCC(=O)c1ccccc1F)C(=O)O
InChIInChI=1S/C19H19BrFNO3/c1-2-17(13-7-9-14(20)10-8-13)22(19(24)25)12-11-18(23)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyLFBASJNCSCHDBQ-KRWDZBQOSA-N
XLogP5.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62618687
3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
N-[2-(diethylamino)-2-phenylethyl]-4-(2-fluorophenyl)-4-oxobutanamide
CID 110622036
1-(2-fluorophenyl)-3-[3-hydroxypropyl(propan-2-yl)amino]propan-1-one
CID 62645290
1-(2-fluorophenyl)-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 62619704
[(1R)-1-(4-bromophenyl)propyl]-tert-butylcarbamic acid
CID 67458288
3-[butyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62618359
1-(4-bromophenyl)ethyl-(4-oxo-4-phenylbutyl)carbamic acid
CID 123186255
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one
CID 79021474
3-[cyclopropyl(propyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62619022
3-[3-(dimethylamino)propyl-ethylamino]-1-(2-fluorophenyl)propan-1-one
CID 102997005
1-(2-fluorophenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]propan-1-one
CID 113476348

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid (CID 66857141) is [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid is CC[C@@H](c1ccc(Br)cc1)N(CCC(=O)c1ccccc1F)C(=O)O.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid?
The InChIKey is LFBASJNCSCHDBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrFNO3/c1-2-17(13-7-9-14(20)10-8-13)22(19(24)25)12-11-18(23)15-5-3-4-6-16(15)21/h3-10,17H,2,11-12H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid?
[(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid has a molecular weight of 408.27 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[3-(2-fluorophenyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 66857141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).