(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride

C10H15Cl2FN2 — CID 171201385

IUPAC(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H14ClFN2.ClH/c11-8-6-7(3-4-9(8)12)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m1./s1
InChIKeyKAFWHNBLZYXRSU-HNCPQSOCSA-N
MW253.15 g/mol
LogP2.64
Rot. Bonds4

About (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride

(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171201385) has the molecular formula C10H15Cl2FN2 and a molecular weight of 253.15 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
PubChem CID171201385
Molecular FormulaC10H15Cl2FN2
Molecular Weight253.15 g/mol
Exact Mass252.06
IUPAC Name(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@@H](N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H14ClFN2.ClH/c11-8-6-7(3-4-9(8)12)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m1./s1
InChIKeyKAFWHNBLZYXRSU-HNCPQSOCSA-N
XLogP2.64
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
CID 131492690
(4S)-4-amino-4-(3-chloro-4-fluorophenyl)butan-1-ol
CID 171220953
3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
1-(3-chloro-4-fluorophenyl)pentane-1,4-diamine
CID 116934362
(1S)-1-(3-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220445
2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
1-(3-chloro-4-fluorophenyl)-3-propan-2-yloxypropan-1-amine
CID 114993091
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415
1-(3-chloro-4-fluorophenyl)-2-methylsulfanylethanamine
CID 116830314

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride (CID 171201385) is (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@@H](N)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is KAFWHNBLZYXRSU-HNCPQSOCSA-N. The full InChI is InChI=1S/C10H14ClFN2.ClH/c11-8-6-7(3-4-9(8)12)10(14)2-1-5-13;/h3-4,6,10H,1-2,5,13-14H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride?
(1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 253.15 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-fluorophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171201385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).