(1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride

C10H15Cl2FN2 — CID 171219678

IUPAC(1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1c(F)cccc1Cl
InChIInChI=1S/C10H14ClFN2.ClH/c11-7-3-1-4-8(12)10(7)9(14)5-2-6-13;/h1,3-4,9H,2,5-6,13-14H2;1H/t9-;/m0./s1
InChIKeyHNSZANWHELKTGU-FVGYRXGTSA-N
MW253.15 g/mol
LogP2.64
Rot. Bonds4

About (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171219678) has the molecular formula C10H15Cl2FN2 and a molecular weight of 253.15 g/mol. Its IUPAC name is (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride
PubChem CID171219678
Molecular FormulaC10H15Cl2FN2
Molecular Weight253.15 g/mol
Exact Mass252.06
IUPAC Name(1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1c(F)cccc1Cl
InChIInChI=1S/C10H14ClFN2.ClH/c11-7-3-1-4-8(12)10(7)9(14)5-2-6-13;/h1,3-4,9H,2,5-6,13-14H2;1H/t9-;/m0./s1
InChIKeyHNSZANWHELKTGU-FVGYRXGTSA-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-(2,6-dichlorophenyl)butane-1,4-diamine;hydrochloride
CID 171217426
(1R)-1-(2,6-dichlorophenyl)butane-1,4-diamine;hydrochloride
CID 171197917
(1R)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171200162
(4R)-4-amino-4-(2-chloro-6-fluorophenyl)butan-1-ol;hydrochloride
CID 171200181
(1S)-1-(2-chloro-6-fluorophenyl)-3-fluoropropan-1-amine
CID 131585694
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171219710
(1S)-1-(2-chloro-6-fluorophenyl)-2-fluoroethanamine
CID 124707714
4-(2-chloro-6-fluorophenyl)pentan-1-amine
CID 83925264
(1S)-1-(2-bromo-6-fluorophenyl)butane-1,4-diamine
CID 171223208
(1R)-1-(2-chloro-6-fluorophenyl)pent-4-en-1-amine
CID 171200170
(1R)-1-(3-chloro-2-fluorophenyl)butane-1,4-diamine
CID 171209299
(4S)-4-amino-4-(2,6-dichlorophenyl)butan-1-ol;hydrochloride
CID 171217462

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride (CID 171219678) is (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1c(F)cccc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is HNSZANWHELKTGU-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H14ClFN2.ClH/c11-7-3-1-4-8(12)10(7)9(14)5-2-6-13;/h1,3-4,9H,2,5-6,13-14H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(2-chloro-6-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 (1S)-1-(2-chloro-6-fluorophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171219678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).