N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine

C14H16F3NO — CID 87520664

IUPACN-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESC#CCN(CCC)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO/c1-3-9-18(10-4-2)11-12-5-7-13(8-6-12)19-14(15,16)17/h1,5-8H,4,9-11H2,2H3
InChIKeyKSMKGVCAPKGUGN-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.43
Rot. Bonds6

About N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine

N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine (PubChem CID 87520664) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
PubChem CID87520664
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC NameN-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
SMILESC#CCN(CCC)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO/c1-3-9-18(10-4-2)11-12-5-7-13(8-6-12)19-14(15,16)17/h1,5-8H,4,9-11H2,2H3
InChIKeyKSMKGVCAPKGUGN-UHFFFAOYSA-N
XLogP3.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-N-prop-2-ynylpropan-1-amine
CID 155545695
N,N-bis[(4-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 170552008
N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropanamine
CID 87521307
N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-N-prop-2-ynylpropan-1-amine
CID 105348088
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
N'-(2,2,2-trifluoroethyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 107494780
3-chloro-2,6-dimethyl-5-[4-[3-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]prop-1-ynyl]phenyl]-1H-pyridin-4-one;hydrochloride
CID 68625848
2-methoxy-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 70831051
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
N-methyl-N',N'-dipropyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanediamide
CID 56540605
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
4-[[(4-methoxyphenyl)methyl-propylamino]methyl]aniline
CID 43459594

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine (CID 87520664) is N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine is C#CCN(CCC)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KSMKGVCAPKGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-3-9-18(10-4-2)11-12-5-7-13(8-6-12)19-14(15,16)17/h1,5-8H,4,9-11H2,2H3.
What are the key properties of N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine?
N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 271.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 87520664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).