N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine

C13H15ClF3NO — CID 63387590

IUPACN-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)Oc1ccc(CN(CCCl)C2CC2)cc1
InChIInChI=1S/C13H15ClF3NO/c14-7-8-18(11-3-4-11)9-10-1-5-12(6-2-10)19-13(15,16)17/h1-2,5-6,11H,3-4,7-9H2
InChIKeyBDHJKSJSZFOAOX-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.79
Rot. Bonds6

About N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine

N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine (PubChem CID 63387590) has the molecular formula C13H15ClF3NO and a molecular weight of 293.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine
PubChem CID63387590
Molecular FormulaC13H15ClF3NO
Molecular Weight293.72 g/mol
Exact Mass293.08
IUPAC NameN-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)Oc1ccc(CN(CCCl)C2CC2)cc1
InChIInChI=1S/C13H15ClF3NO/c14-7-8-18(11-3-4-11)9-10-1-5-12(6-2-10)19-13(15,16)17/h1-2,5-6,11H,3-4,7-9H2
InChIKeyBDHJKSJSZFOAOX-UHFFFAOYSA-N
XLogP3.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine
CID 87521307
N-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]cyclopropanamine
CID 63387371
N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]cyclopropanamine
CID 65489354
N-(azetidin-3-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentanamine
CID 142725287
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43607736
N-(2-chloroethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61435255
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515
N'-cyclohexyl-N'-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 63761871
N'-(2,2,2-trifluoroethyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 107494780
N-(2-chloroethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexanamine
CID 63387062
2-[cyclopentyl-[(4-methoxyphenyl)methyl]amino]ethanol
CID 62015643

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine (CID 63387590) is N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine is FC(F)(F)Oc1ccc(CN(CCCl)C2CC2)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is BDHJKSJSZFOAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO/c14-7-8-18(11-3-4-11)9-10-1-5-12(6-2-10)19-13(15,16)17/h1-2,5-6,11H,3-4,7-9H2.
What are the key properties of N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine?
N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 293.72 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63387590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).