(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride

C10H13ClF4N2 — CID 171227307

IUPAC(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C10H12F4N2.ClH/c11-7-3-1-2-6(10(12,13)14)9(7)8(16)4-5-15;/h1-3,8H,4-5,15-16H2;1H/t8-;/m0./s1
InChIKeyNSQMYNJAHHWHCG-QRPNPIFTSA-N
MW272.67 g/mol
LogP2.61
Rot. Bonds3

About (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride

(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride (PubChem CID 171227307) has the molecular formula C10H13ClF4N2 and a molecular weight of 272.67 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
PubChem CID171227307
Molecular FormulaC10H13ClF4N2
Molecular Weight272.67 g/mol
Exact Mass272.07
IUPAC Name(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C10H12F4N2.ClH/c11-7-3-1-2-6(10(12,13)14)9(7)8(16)4-5-15;/h1-3,8H,4-5,15-16H2;1H/t8-;/m0./s1
InChIKeyNSQMYNJAHHWHCG-QRPNPIFTSA-N
XLogP2.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.67
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171227351
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227345
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
CID 131439359
(1R)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242250
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1S)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 131585699
(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171227171

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride (CID 171227307) is (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
The InChIKey is NSQMYNJAHHWHCG-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12F4N2.ClH/c11-7-3-1-2-6(10(12,13)14)9(7)8(16)4-5-15;/h1-3,8H,4-5,15-16H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride has a molecular weight of 272.67 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171227307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).