N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine

C14H17F2N — CID 114160795

IUPACN-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cccc(C(F)F)c1
InChIInChI=1S/C14H17F2N/c1-3-6-13(4-2)17-10-11-7-5-8-12(9-11)14(15)16/h2,5,7-9,13-14,17H,3,6,10H2,1H3
InChIKeyNJADMXJRMLSCMQ-UHFFFAOYSA-N
MW237.29 g/mol
LogP3.52
Rot. Bonds6

About N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine

N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine (PubChem CID 114160795) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
PubChem CID114160795
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cccc(C(F)F)c1
InChIInChI=1S/C14H17F2N/c1-3-6-13(4-2)17-10-11-7-5-8-12(9-11)14(15)16/h2,5,7-9,13-14,17H,3,6,10H2,1H3
InChIKeyNJADMXJRMLSCMQ-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 115525876
2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
CID 114160914
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine
CID 113328759
1-cyclopropyl-N-[[3-(difluoromethyl)phenyl]methyl]butan-2-amine
CID 113328756
2-[[3-(difluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 115526569
N-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
CID 107234261
N-(furan-3-ylmethyl)hex-1-yn-3-amine
CID 106226947
2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227055

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine (CID 114160795) is N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cccc(C(F)F)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine?
The InChIKey is NJADMXJRMLSCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N/c1-3-6-13(4-2)17-10-11-7-5-8-12(9-11)14(15)16/h2,5,7-9,13-14,17H,3,6,10H2,1H3.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine?
N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine has a molecular weight of 237.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine is sourced from PubChem (CID 114160795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).