1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine

C16H20ClF3N2 — CID 58563345

IUPAC1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine
SMILESCc1cc(N2CCN(CC3CC3)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2/c1-11-8-13(16(18,19)20)15(17)14(9-11)22-6-4-21(5-7-22)10-12-2-3-12/h8-9,12H,2-7,10H2,1H3
InChIKeyPSTVDHYWEQJOET-UHFFFAOYSA-N
MW332.80 g/mol
LogP4.20
Rot. Bonds3

About 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine

1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine (PubChem CID 58563345) has the molecular formula C16H20ClF3N2 and a molecular weight of 332.80 g/mol. Its IUPAC name is 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine.

Molecular Properties

Compound Name1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine
PubChem CID58563345
Molecular FormulaC16H20ClF3N2
Molecular Weight332.80 g/mol
Exact Mass332.13
IUPAC Name1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine
SMILESCc1cc(N2CCN(CC3CC3)CC2)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H20ClF3N2/c1-11-8-13(16(18,19)20)15(17)14(9-11)22-6-4-21(5-7-22)10-12-2-3-12/h8-9,12H,2-7,10H2,1H3
InChIKeyPSTVDHYWEQJOET-UHFFFAOYSA-N
XLogP4.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine?
The IUPAC name of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine (CID 58563345) is 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine.
What is the SMILES notation for 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine?
The canonical SMILES for 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine is Cc1cc(N2CCN(CC3CC3)CC2)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine?
The InChIKey is PSTVDHYWEQJOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2/c1-11-8-13(16(18,19)20)15(17)14(9-11)22-6-4-21(5-7-22)10-12-2-3-12/h8-9,12H,2-7,10H2,1H3.
What are the key properties of 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine?
1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine has a molecular weight of 332.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-methyl-3-(trifluoromethyl)phenyl]-4-(cyclopropylmethyl)piperazine is sourced from PubChem (CID 58563345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).