3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile

C12H5ClF9N — CID 139245458

IUPAC3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile
SMILESN#Cc1cccc(C(Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H5ClF9N/c13-8(7-3-1-2-6(4-7)5-23)9(10(14,15)16,11(17,18)19)12(20,21)22/h1-4,8H
InChIKeyNTISGYHDUSKFIP-UHFFFAOYSA-N
MW369.61 g/mol
LogP5.51
Rot. Bonds2

About 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile

3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile (PubChem CID 139245458) has the molecular formula C12H5ClF9N and a molecular weight of 369.61 g/mol. Its IUPAC name is 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile
PubChem CID139245458
Molecular FormulaC12H5ClF9N
Molecular Weight369.61 g/mol
Exact Mass369.00
IUPAC Name3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile
SMILESN#Cc1cccc(C(Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H5ClF9N/c13-8(7-3-1-2-6(4-7)5-23)9(10(14,15)16,11(17,18)19)12(20,21)22/h1-4,8H
InChIKeyNTISGYHDUSKFIP-UHFFFAOYSA-N
XLogP5.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
CID 156765987
3-[bromo-(3-cyanophenyl)methyl]benzonitrile
CID 22767699
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 144882319
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 66513688

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile?
The IUPAC name of 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile (CID 139245458) is 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile.
What is the SMILES notation for 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile?
The canonical SMILES for 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile is N#Cc1cccc(C(Cl)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile?
The InChIKey is NTISGYHDUSKFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF9N/c13-8(7-3-1-2-6(4-7)5-23)9(10(14,15)16,11(17,18)19)12(20,21)22/h1-4,8H.
What are the key properties of 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile?
3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile has a molecular weight of 369.61 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzonitrile is sourced from PubChem (CID 139245458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).