N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine

C11H13ClF3N — CID 11951933

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H13ClF3N/c1-2-5-16-7-8-6-9(11(13,14)15)3-4-10(8)12/h3-4,6,16H,2,5,7H2,1H3
InChIKeyZVULQGHUYCHNED-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.86
Rot. Bonds4

About N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 11951933) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID11951933
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H13ClF3N/c1-2-5-16-7-8-6-9(11(13,14)15)3-4-10(8)12/h3-4,6,16H,2,5,7H2,1H3
InChIKeyZVULQGHUYCHNED-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 11951933) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is ZVULQGHUYCHNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-2-5-16-7-8-6-9(11(13,14)15)3-4-10(8)12/h3-4,6,16H,2,5,7H2,1H3.
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 251.68 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 11951933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).