tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate

C19H29ClFNO3 — CID 21196096

IUPACtert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCCCOCc1cc(Cl)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29ClFNO3/c1-14(2)22(18(23)25-19(3,4)5)10-6-7-11-24-13-15-12-16(20)8-9-17(15)21/h8-9,12,14H,6-7,10-11,13H2,1-5H3
InChIKeyBYJYZACQRXERJA-UHFFFAOYSA-N
MW373.90 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate

tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate (PubChem CID 21196096) has the molecular formula C19H29ClFNO3 and a molecular weight of 373.90 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
PubChem CID21196096
Molecular FormulaC19H29ClFNO3
Molecular Weight373.90 g/mol
Exact Mass373.18
IUPAC Nametert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCCCOCc1cc(Cl)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29ClFNO3/c1-14(2)22(18(23)25-19(3,4)5)10-6-7-11-24-13-15-12-16(20)8-9-17(15)21/h8-9,12,14H,6-7,10-11,13H2,1-5H3
InChIKeyBYJYZACQRXERJA-UHFFFAOYSA-N
XLogP5.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.90
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402089
Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402360
Tert-butyl 3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 86658587
4-[(5-chloro-2-fluorophenyl)methoxy]-N-methyl-N-propan-2-ylbutan-1-amine
CID 20662461
4-(5-chloro-2-fluorobenzyloxy)-N-(isopropyl)butylamine
CID 21196071
4-(2-fluorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196084
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017406
tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017414
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58246917
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58247009
tert-Butyl 4-((3-chloro-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993451
(4S,5R)-3-tert-butyl-5-(3-chloro-5-fluorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 59135168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate (CID 21196096) is tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate is CC(C)N(CCCCOCc1cc(Cl)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
The InChIKey is BYJYZACQRXERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClFNO3/c1-14(2)22(18(23)25-19(3,4)5)10-6-7-11-24-13-15-12-16(20)8-9-17(15)21/h8-9,12,14H,6-7,10-11,13H2,1-5H3.
What are the key properties of tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate has a molecular weight of 373.90 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 21196096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).