4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile

C12H9ClF6N2 — CID 143110998

IUPAC4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N(C(F)(F)CF)C(F)(F)CF)ccc(C#N)c1Cl
InChIInChI=1S/C12H9ClF6N2/c1-7-9(3-2-8(4-20)10(7)13)21(11(16,17)5-14)12(18,19)6-15/h2-3H,5-6H2,1H3
InChIKeyKZJGBKXXNNHWQH-UHFFFAOYSA-N
MW330.66 g/mol
LogP4.45
Rot. Bonds5

About 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile

4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile (PubChem CID 143110998) has the molecular formula C12H9ClF6N2 and a molecular weight of 330.66 g/mol. Its IUPAC name is 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile
PubChem CID143110998
Molecular FormulaC12H9ClF6N2
Molecular Weight330.66 g/mol
Exact Mass330.04
IUPAC Name4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(N(C(F)(F)CF)C(F)(F)CF)ccc(C#N)c1Cl
InChIInChI=1S/C12H9ClF6N2/c1-7-9(3-2-8(4-20)10(7)13)21(11(16,17)5-14)12(18,19)6-15/h2-3H,5-6H2,1H3
InChIKeyKZJGBKXXNNHWQH-UHFFFAOYSA-N
XLogP4.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile (CID 143110998) is 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile is Cc1c(N(C(F)(F)CF)C(F)(F)CF)ccc(C#N)c1Cl.
What is the InChIKey of 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile?
The InChIKey is KZJGBKXXNNHWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6N2/c1-7-9(3-2-8(4-20)10(7)13)21(11(16,17)5-14)12(18,19)6-15/h2-3H,5-6H2,1H3.
What are the key properties of 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile?
4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile has a molecular weight of 330.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1,1,2-trifluoroethyl)amino]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 143110998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).