4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile

C13H13F3N2 — CID 55008751

IUPAC4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H13F3N2/c1-9-6-10(7-17)2-5-12(9)18(11-3-4-11)8-13(14,15)16/h2,5-6,11H,3-4,8H2,1H3
InChIKeyDMCQAQFUKYIRMW-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.40
Rot. Bonds3

About 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile

4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile (PubChem CID 55008751) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
PubChem CID55008751
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H13F3N2/c1-9-6-10(7-17)2-5-12(9)18(11-3-4-11)8-13(14,15)16/h2,5-6,11H,3-4,8H2,1H3
InChIKeyDMCQAQFUKYIRMW-UHFFFAOYSA-N
XLogP3.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile?
The IUPAC name of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile (CID 55008751) is 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile?
The InChIKey is DMCQAQFUKYIRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c1-9-6-10(7-17)2-5-12(9)18(11-3-4-11)8-13(14,15)16/h2,5-6,11H,3-4,8H2,1H3.
What are the key properties of 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile?
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 55008751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).