(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride

C10H13BrClF2NO — CID 171312925

IUPAC(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@@H](N)CC(F)F.Cl
InChIInChI=1S/C10H12BrF2NO.ClH/c1-15-9-3-2-6(11)4-7(9)8(14)5-10(12)13;/h2-4,8,10H,5,14H2,1H3;1H/t8-;/m0./s1
InChIKeySLPNRCBHHHKTJB-QRPNPIFTSA-N
MW316.57 g/mol
LogP3.53
Rot. Bonds4

About (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride

(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride (PubChem CID 171312925) has the molecular formula C10H13BrClF2NO and a molecular weight of 316.57 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
PubChem CID171312925
Molecular FormulaC10H13BrClF2NO
Molecular Weight316.57 g/mol
Exact Mass314.98
IUPAC Name(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCOc1ccc(Br)cc1[C@@H](N)CC(F)F.Cl
InChIInChI=1S/C10H12BrF2NO.ClH/c1-15-9-3-2-6(11)4-7(9)8(14)5-10(12)13;/h2-4,8,10H,5,14H2,1H3;1H/t8-;/m0./s1
InChIKeySLPNRCBHHHKTJB-QRPNPIFTSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(1R)-1-(5-chloro-2-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313978
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616
(1S)-1-(5-bromo-2-methoxyphenyl)pentane-1,5-diamine
CID 171221124
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-amine
CID 43149088
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride (CID 171312925) is (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride is COc1ccc(Br)cc1[C@@H](N)CC(F)F.Cl.
What is the InChIKey of (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The InChIKey is SLPNRCBHHHKTJB-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12BrF2NO.ClH/c1-15-9-3-2-6(11)4-7(9)8(14)5-10(12)13;/h2-4,8,10H,5,14H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride?
(1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride has a molecular weight of 316.57 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-methoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171312925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).