N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine

C13H16ClF2N — CID 114757613

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
SMILESFc1ccc(F)c(CNCC2(CCCl)CC2)c1
InChIInChI=1S/C13H16ClF2N/c14-6-5-13(3-4-13)9-17-8-10-7-11(15)1-2-12(10)16/h1-2,7,17H,3-6,8-9H2
InChIKeyCGPGPZGUNDIOFM-UHFFFAOYSA-N
MW259.73 g/mol
LogP3.46
Rot. Bonds6

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine (PubChem CID 114757613) has the molecular formula C13H16ClF2N and a molecular weight of 259.73 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
PubChem CID114757613
Molecular FormulaC13H16ClF2N
Molecular Weight259.73 g/mol
Exact Mass259.09
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
SMILESFc1ccc(F)c(CNCC2(CCCl)CC2)c1
InChIInChI=1S/C13H16ClF2N/c14-6-5-13(3-4-13)9-17-8-10-7-11(15)1-2-12(10)16/h1-2,7,17H,3-6,8-9H2
InChIKeyCGPGPZGUNDIOFM-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylcyclopropyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115968246
1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455628
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(5-chloro-2-fluorophenyl)methanamine
CID 115245810
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993
1-(4-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 102609714
2-[1-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclopropyl]ethanol
CID 104954541
N-[(1-ethylcyclobutyl)methyl]-1-(2-fluoro-5-methylphenyl)methanamine
CID 114107436
1-(2,5-difluorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]methanamine
CID 86843098
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
CID 114757611
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-fluoro-2-methoxyphenyl)methanamine
CID 115244075
2-(2-chloroethyl)-N-[(2,5-difluorophenyl)methyl]pentan-1-amine
CID 114145599

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine (CID 114757613) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine is Fc1ccc(F)c(CNCC2(CCCl)CC2)c1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine?
The InChIKey is CGPGPZGUNDIOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N/c14-6-5-13(3-4-13)9-17-8-10-7-11(15)1-2-12(10)16/h1-2,7,17H,3-6,8-9H2.
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine has a molecular weight of 259.73 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine is sourced from PubChem (CID 114757613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).