1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene

C15H21ClF2 — CID 162179859

IUPAC1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene
SMILESCC(C)c1cc(CCC[C@@H](C)CF)cc(Cl)c1F
InChIInChI=1S/C15H21ClF2/c1-10(2)13-7-12(8-14(16)15(13)18)6-4-5-11(3)9-17/h7-8,10-11H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyVRSWBAZSDAJGMM-LLVKDONJSA-N
MW274.78 g/mol
LogP5.53
Rot. Bonds6

About 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene

1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene (PubChem CID 162179859) has the molecular formula C15H21ClF2 and a molecular weight of 274.78 g/mol. Its IUPAC name is 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene
PubChem CID162179859
Molecular FormulaC15H21ClF2
Molecular Weight274.78 g/mol
Exact Mass274.13
IUPAC Name1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene
SMILESCC(C)c1cc(CCC[C@@H](C)CF)cc(Cl)c1F
InChIInChI=1S/C15H21ClF2/c1-10(2)13-7-12(8-14(16)15(13)18)6-4-5-11(3)9-17/h7-8,10-11H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyVRSWBAZSDAJGMM-LLVKDONJSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.78
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(2S)-5-(3-chloro-4-fluoro-5-propan-2-ylphenyl)-N-methylpentan-2-amine
CID 146212837
1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene
CID 134402735
(2R)-5-(3-chloro-4-fluoro-5-propan-2-ylphenyl)-1,1,1-trifluoropentan-2-amine
CID 139310728
(3-chloro-4-fluoro-5-propan-2-ylphenyl)methanol
CID 117291228
1,5-dichloro-2-fluoro-3-propan-2-ylbenzene
CID 118361843
2-chloro-4-[3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propyl]-6-propan-2-ylphenol
CID 69303493
[(2R)-5-(3-chloro-4-fluoro-5-methylphenyl)-1-methoxypentan-2-yl]azanide
CID 153372396
1,3,5-tris(4-methylhexyl)benzene
CID 101071559
3-(3,5-dichloro-4-fluorophenyl)propan-1-ol
CID 117318967
5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine
CID 123146727
3-amino-6-(3-chloro-4-fluoro-5-methylphenyl)hexanamide
CID 145398253
1-chloro-2-fluoro-5-(3-fluoro-5-methylphenyl)-3-propan-2-ylbenzene
CID 142366544

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene (CID 162179859) is 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene is CC(C)c1cc(CCC[C@@H](C)CF)cc(Cl)c1F.
What is the InChIKey of 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene?
The InChIKey is VRSWBAZSDAJGMM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21ClF2/c1-10(2)13-7-12(8-14(16)15(13)18)6-4-5-11(3)9-17/h7-8,10-11H,4-6,9H2,1-3H3/t11-/m1/s1.
What are the key properties of 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene?
1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene has a molecular weight of 274.78 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene is sourced from PubChem (CID 162179859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).