N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine

C11H11F2N — CID 115525876

IUPACN-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cccc(C(F)F)c1
InChIInChI=1S/C11H11F2N/c1-2-6-14-8-9-4-3-5-10(7-9)11(12)13/h1,3-5,7,11,14H,6,8H2
InChIKeyAKNCVKREEVKQQG-UHFFFAOYSA-N
MW195.21 g/mol
LogP2.35
Rot. Bonds4

About N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine

N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine (PubChem CID 115525876) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
PubChem CID115525876
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cccc(C(F)F)c1
InChIInChI=1S/C11H11F2N/c1-2-6-14-8-9-4-3-5-10(7-9)11(12)13/h1,3-5,7,11,14H,6,8H2
InChIKeyAKNCVKREEVKQQG-UHFFFAOYSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
CID 115526556
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-en-1-amine
CID 115525877
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]phenol
CID 114331434
N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
CID 114160795
N-[[3-(difluoromethyl)phenyl]methyl]-2,2-diethoxyethanamine
CID 115526613
N-[[3-(difluoromethyl)phenyl]methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 113328744
N-[[3-(difluoromethyl)phenyl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106007636
N-[[3-(difluoromethyl)phenyl]methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 115526373
N-[[3-(difluoromethyl)phenyl]methyl]-3-(2-methylpropoxy)propan-1-amine
CID 115526053
3-[[3-(difluoromethyl)phenyl]methylamino]-1,1,1-trifluoropropan-2-ol
CID 114093162
1-[3-(difluoromethyl)phenyl]-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 114115671
N-[3-[[3-(difluoromethyl)phenyl]methylamino]propyl]methanesulfonamide
CID 106333003

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine (CID 115525876) is N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine is C#CCNCc1cccc(C(F)F)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is AKNCVKREEVKQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-2-6-14-8-9-4-3-5-10(7-9)11(12)13/h1,3-5,7,11,14H,6,8H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 195.21 g/mol, XLogP of 2.35, 4 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]prop-2-yn-1-amine is sourced from PubChem (CID 115525876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).