(1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine

C19H22F4N2 — CID 171854468

IUPAC(1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESN[C@H]1[C@@H](CNc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIInChI=1S/C19H22F4N2/c20-17-6-3-11(8-16(17)19(21,22)23)25-9-15-12-4-5-13(18(15)24)14(12)7-10-1-2-10/h3,6-8,10,12-13,15,18,25H,1-2,4-5,9,24H2/b14-7-/t12-,13+,15-,18+/m0/s1
InChIKeyPMVPMSFNASPBGF-ZSYCLKGJSA-N
MW354.39 g/mol
LogP4.58
Rot. Bonds4

About (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine

(1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 171854468) has the molecular formula C19H22F4N2 and a molecular weight of 354.39 g/mol. Its IUPAC name is (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID171854468
Molecular FormulaC19H22F4N2
Molecular Weight354.39 g/mol
Exact Mass354.17
IUPAC Name(1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine
SMILESN[C@H]1[C@@H](CNc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIInChI=1S/C19H22F4N2/c20-17-6-3-11(8-16(17)19(21,22)23)25-9-15-12-4-5-13(18(15)24)14(12)7-10-1-2-10/h3,6-8,10,12-13,15,18,25H,1-2,4-5,9,24H2/b14-7-/t12-,13+,15-,18+/m0/s1
InChIKeyPMVPMSFNASPBGF-ZSYCLKGJSA-N
XLogP4.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine (CID 171854468) is (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine is N[C@H]1[C@@H](CNc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1.
What is the InChIKey of (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is PMVPMSFNASPBGF-ZSYCLKGJSA-N. The full InChI is InChI=1S/C19H22F4N2/c20-17-6-3-11(8-16(17)19(21,22)23)25-9-15-12-4-5-13(18(15)24)14(12)7-10-1-2-10/h3,6-8,10,12-13,15,18,25H,1-2,4-5,9,24H2/b14-7-/t12-,13+,15-,18+/m0/s1.
What are the key properties of (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine?
(1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 354.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,7Z)-7-(cyclopropylmethylidene)-3-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 171854468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).