N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine

C13H18ClFN2 — CID 114024463

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
SMILESFc1cc(CNCCCNC2CC2)ccc1Cl
InChIInChI=1S/C13H18ClFN2/c14-12-5-2-10(8-13(12)15)9-16-6-1-7-17-11-3-4-11/h2,5,8,11,16-17H,1,3-4,6-7,9H2
InChIKeyZOAJWTMHZXWAHJ-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.71
Rot. Bonds7

About N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine

N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine (PubChem CID 114024463) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
PubChem CID114024463
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
SMILESFc1cc(CNCCCNC2CC2)ccc1Cl
InChIInChI=1S/C13H18ClFN2/c14-12-5-2-10(8-13(12)15)9-16-6-1-7-17-11-3-4-11/h2,5,8,11,16-17H,1,3-4,6-7,9H2
InChIKeyZOAJWTMHZXWAHJ-UHFFFAOYSA-N
XLogP2.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62975741
N'-cyclopropyl-N-[(2,6-dichlorophenyl)methyl]propane-1,3-diamine
CID 113410401
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462
N'-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 113410382
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
CID 113479791
3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine
CID 107887459
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411830

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine (CID 114024463) is N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine is Fc1cc(CNCCCNC2CC2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The InChIKey is ZOAJWTMHZXWAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c14-12-5-2-10(8-13(12)15)9-16-6-1-7-17-11-3-4-11/h2,5,8,11,16-17H,1,3-4,6-7,9H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine has a molecular weight of 256.75 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine is sourced from PubChem (CID 114024463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).