(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride

C11H13ClF6N2 — CID 171229824

IUPAC(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H12F6N2.ClH/c12-10(13,14)6-1-2-7(9(19)3-4-18)8(5-6)11(15,16)17;/h1-2,5,9H,3-4,18-19H2;1H/t9-;/m0./s1
InChIKeyRPLZZEFPBZISRK-FVGYRXGTSA-N
MW322.68 g/mol
LogP3.49
Rot. Bonds3

About (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride

(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride (PubChem CID 171229824) has the molecular formula C11H13ClF6N2 and a molecular weight of 322.68 g/mol. Its IUPAC name is (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
PubChem CID171229824
Molecular FormulaC11H13ClF6N2
Molecular Weight322.68 g/mol
Exact Mass322.07
IUPAC Name(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCC[C@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H12F6N2.ClH/c12-10(13,14)6-1-2-7(9(19)3-4-18)8(5-6)11(15,16)17;/h1-2,5,9H,3-4,18-19H2;1H/t9-;/m0./s1
InChIKeyRPLZZEFPBZISRK-FVGYRXGTSA-N
XLogP3.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.68
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171210217
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171210234
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2-difluoroethanamine;hydrochloride
CID 171249850
(1S)-1-[4-chloro-2-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171227093
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512665
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
3-amino-3-[2,4-bis(trifluoromethyl)phenyl]propanamide
CID 170875789
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride (CID 171229824) is (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride is Cl.NCC[C@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
The InChIKey is RPLZZEFPBZISRK-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12F6N2.ClH/c12-10(13,14)6-1-2-7(9(19)3-4-18)8(5-6)11(15,16)17;/h1-2,5,9H,3-4,18-19H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride?
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride has a molecular weight of 322.68 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171229824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).