1-chloro-4-[(3S)-3-phenylbutyl]benzene

C16H17Cl — CID 174392124

IUPAC1-chloro-4-[(3S)-3-phenylbutyl]benzene
SMILESC[C@@H](CCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H17Cl/c1-13(15-5-3-2-4-6-15)7-8-14-9-11-16(17)12-10-14/h2-6,9-13H,7-8H2,1H3/t13-/m0/s1
InChIKeyBGIYNJXEFIHKNT-ZDUSSCGKSA-N
MW244.77 g/mol
LogP5.08
Rot. Bonds4

About 1-chloro-4-[(3S)-3-phenylbutyl]benzene

1-chloro-4-[(3S)-3-phenylbutyl]benzene (PubChem CID 174392124) has the molecular formula C16H17Cl and a molecular weight of 244.77 g/mol. Its IUPAC name is 1-chloro-4-[(3S)-3-phenylbutyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(3S)-3-phenylbutyl]benzene
PubChem CID174392124
Molecular FormulaC16H17Cl
Molecular Weight244.77 g/mol
Exact Mass244.10
IUPAC Name1-chloro-4-[(3S)-3-phenylbutyl]benzene
SMILESC[C@@H](CCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H17Cl/c1-13(15-5-3-2-4-6-15)7-8-14-9-11-16(17)12-10-14/h2-6,9-13H,7-8H2,1H3/t13-/m0/s1
InChIKeyBGIYNJXEFIHKNT-ZDUSSCGKSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.77
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-ethyl-4-(3-phenylbutyl)benzene
CID 57279171
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzene
CID 58698493
azane;1-chloro-4-(2-phenylpropyl)benzene
CID 67712446
1-(3-bromo-3-phenylpropyl)-4-chlorobenzene
CID 63472364
N-[2-(4-chlorophenyl)ethyl]-2-phenylpropan-1-amine;hydrochloride
CID 17208769
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]benzene
CID 58699453
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
1-(4-bromo-3-methylbutyl)-4-chlorobenzene
CID 64673348
6-phenylhexan-2-ylbenzene
CID 19704587
1-(3,7-diphenylnonan-5-yl)-4-[7-phenyl-1-(2-phenylbutyl)-5-[4-(3-phenylbutyl)phenyl]-3-[4-(2,4,8,10-tetraphenyldodecan-6-yl)phenyl]octyl]benzene
CID 59289101
(1-chloro-2-methyl-4-phenylbutyl)benzene
CID 86095449

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3S)-3-phenylbutyl]benzene?
The IUPAC name of 1-chloro-4-[(3S)-3-phenylbutyl]benzene (CID 174392124) is 1-chloro-4-[(3S)-3-phenylbutyl]benzene.
What is the SMILES notation for 1-chloro-4-[(3S)-3-phenylbutyl]benzene?
The canonical SMILES for 1-chloro-4-[(3S)-3-phenylbutyl]benzene is C[C@@H](CCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-chloro-4-[(3S)-3-phenylbutyl]benzene?
The InChIKey is BGIYNJXEFIHKNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17Cl/c1-13(15-5-3-2-4-6-15)7-8-14-9-11-16(17)12-10-14/h2-6,9-13H,7-8H2,1H3/t13-/m0/s1.
What are the key properties of 1-chloro-4-[(3S)-3-phenylbutyl]benzene?
1-chloro-4-[(3S)-3-phenylbutyl]benzene has a molecular weight of 244.77 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3S)-3-phenylbutyl]benzene is sourced from PubChem (CID 174392124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).