1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene

C14H15ClF2 — CID 134402735

IUPAC1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene
SMILESC#Cc1cc(CCC[C@@H](C)CF)cc(Cl)c1F
InChIInChI=1S/C14H15ClF2/c1-3-12-7-11(8-13(15)14(12)17)6-4-5-10(2)9-16/h1,7-8,10H,4-6,9H2,2H3/t10-/m1/s1
InChIKeyORBQLTLDMKWNKN-SNVBAGLBSA-N
MW256.72 g/mol
LogP4.39
Rot. Bonds5

About 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene

1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene (PubChem CID 134402735) has the molecular formula C14H15ClF2 and a molecular weight of 256.72 g/mol. Its IUPAC name is 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene.

Molecular Properties

Compound Name1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene
PubChem CID134402735
Molecular FormulaC14H15ClF2
Molecular Weight256.72 g/mol
Exact Mass256.08
IUPAC Name1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene
SMILESC#Cc1cc(CCC[C@@H](C)CF)cc(Cl)c1F
InChIInChI=1S/C14H15ClF2/c1-3-12-7-11(8-13(15)14(12)17)6-4-5-10(2)9-16/h1,7-8,10H,4-6,9H2,2H3/t10-/m1/s1
InChIKeyORBQLTLDMKWNKN-SNVBAGLBSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine
CID 123146727
1-chloro-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]-3-propan-2-ylbenzene
CID 162179859
(2S)-5-(3-chloro-4-fluoro-5-propan-2-ylphenyl)-N-methylpentan-2-amine
CID 146212837
(2R)-5-(3-chloro-4-fluoro-5-propan-2-ylphenyl)-1,1,1-trifluoropentan-2-amine
CID 139310728
[(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
3-amino-6-(3-chloro-4-fluoro-5-methylphenyl)hexanamide
CID 145398253
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206
1,3-dichloro-5-(4-methylpentyl)benzene
CID 20672445
1-chloro-4-ethynyl-5-fluoro-2-propan-2-ylbenzene
CID 170270449
2-chloro-4-ethyl-6-ethynylaniline
CID 89173781

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene?
The IUPAC name of 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene (CID 134402735) is 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene.
What is the SMILES notation for 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene?
The canonical SMILES for 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene is C#Cc1cc(CCC[C@@H](C)CF)cc(Cl)c1F.
What is the InChIKey of 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene?
The InChIKey is ORBQLTLDMKWNKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15ClF2/c1-3-12-7-11(8-13(15)14(12)17)6-4-5-10(2)9-16/h1,7-8,10H,4-6,9H2,2H3/t10-/m1/s1.
What are the key properties of 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene?
1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene has a molecular weight of 256.72 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethynyl-2-fluoro-5-[(4R)-5-fluoro-4-methylpentyl]benzene is sourced from PubChem (CID 134402735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).