(3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol

C14H19BrFNO — CID 163902812

IUPAC(3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol
SMILESCC(O)[C@H](CNCC1CC1)c1ccc(Br)cc1F
InChIInChI=1S/C14H19BrFNO/c1-9(18)13(8-17-7-10-2-3-10)12-5-4-11(15)6-14(12)16/h4-6,9-10,13,17-18H,2-3,7-8H2,1H3/t9?,13-/m0/s1
InChIKeyQLIPAXAPUZUIFD-NCWAPJAISA-N
MW316.21 g/mol
LogP3.05
Rot. Bonds6

About (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol

(3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol (PubChem CID 163902812) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol.

Molecular Properties

Compound Name(3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol
PubChem CID163902812
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name(3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol
SMILESCC(O)[C@H](CNCC1CC1)c1ccc(Br)cc1F
InChIInChI=1S/C14H19BrFNO/c1-9(18)13(8-17-7-10-2-3-10)12-5-4-11(15)6-14(12)16/h4-6,9-10,13,17-18H,2-3,7-8H2,1H3/t9?,13-/m0/s1
InChIKeyQLIPAXAPUZUIFD-NCWAPJAISA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 82963551
2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]amino]-N-(cyclopropylmethyl)acetamide
CID 99626334
N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
3-[1-(4-bromo-2-fluorophenyl)ethylamino]propane-1,2-diol
CID 82963254
1-(4-bromo-2-fluorophenyl)-N-(cyclohex-3-en-1-ylmethyl)ethanamine
CID 82964326
1-(4-bromo-2-fluorophenyl)ethane-1,2-diol
CID 82713520
(1S)-1-(4-bromo-2-fluorophenyl)-2-methylpropan-1-ol
CID 129371245
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
2-(3-bromophenyl)-N-(cyclopropylmethyl)propan-1-amine
CID 115875991
4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 106133375
(R)-(4-bromo-2-fluorophenyl)-cyclopentylmethanol
CID 96691275
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol?
The IUPAC name of (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol (CID 163902812) is (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol.
What is the SMILES notation for (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol?
The canonical SMILES for (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol is CC(O)[C@H](CNCC1CC1)c1ccc(Br)cc1F.
What is the InChIKey of (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol?
The InChIKey is QLIPAXAPUZUIFD-NCWAPJAISA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-9(18)13(8-17-7-10-2-3-10)12-5-4-11(15)6-14(12)16/h4-6,9-10,13,17-18H,2-3,7-8H2,1H3/t9?,13-/m0/s1.
What are the key properties of (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol?
(3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol has a molecular weight of 316.21 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-2-fluorophenyl)-4-(cyclopropylmethylamino)butan-2-ol is sourced from PubChem (CID 163902812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).